(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

C8H9ClO2 — CID 98194764

IUPAC(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H]([C@@H]2Cl)[C@@H]31
InChIInChI=1S/C8H9ClO2/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-7H,1H2,(H,10,11)/t2-,3-,4+,5+,6-,7+/m0/s1
InChIKeyCUKQVVIKFMEADY-BJUQCWQQSA-N
MW172.61 g/mol
LogP1.19
Rot. Bonds1

About (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (PubChem CID 98194764) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
PubChem CID98194764
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H]([C@@H]2Cl)[C@@H]31
InChIInChI=1S/C8H9ClO2/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-7H,1H2,(H,10,11)/t2-,3-,4+,5+,6-,7+/m0/s1
InChIKeyCUKQVVIKFMEADY-BJUQCWQQSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (CID 98194764) is (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H]([C@@H]2Cl)[C@@H]31.
What is the InChIKey of (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The InChIKey is CUKQVVIKFMEADY-BJUQCWQQSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-7H,1H2,(H,10,11)/t2-,3-,4+,5+,6-,7+/m0/s1.
What are the key properties of (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid has a molecular weight of 172.61 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is sourced from PubChem (CID 98194764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).